7-(4-Acetylpiperazin-1-yl)-N-(2-deoxy-D-glucopyranose-2-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

ID: ALA4793108

Chembl Id: CHEMBL4793108

PubChem CID: 162671150

Max Phase: Preclinical

Molecular Formula: C24H31FN4O8

Molecular Weight: 522.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cc(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21

Standard InChI:  InChI=1S/C24H31FN4O8/c1-3-27-10-14(23(35)26-19-22(34)21(33)18(11-30)37-24(19)36)20(32)13-8-15(25)17(9-16(13)27)29-6-4-28(5-7-29)12(2)31/h8-10,18-19,21-22,24,30,33-34,36H,3-7,11H2,1-2H3,(H,26,35)/t18-,19-,21-,22-,24?/m1/s1

Standard InChI Key:  HNELFRNGRQSYNQ-RZEFZFROSA-N

Alternative Forms

1. Parent:

   

   ALA4793108

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 522.53

Molecular Weight (Monoisotopic): 522.2126

AlogP: -1.64

#Rotatable Bonds: 5

Polar Surface Area: 164.80

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.48

CX Basic pKa: 0.51

CX LogP: -1.94

CX LogD: -1.94

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -0.24

References

1. Mohammed AAM,Suaifan GARY,Shehadeh MB,Okechukwu PN.  (2020)  Design, synthesis and antimicrobial evaluation of novel glycosylated-fluoroquinolones derivatives.,  202  [PMID:32623216] [10.1016/j.ejmech.2020.112513]

Source

Source(1):

• Scientific Literature